3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine

C12H9F3N6O — CID 7659052

IUPAC3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCn1nnc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C12H9F3N6O/c1-21-11-9(19-20-21)10(16-6-17-11)18-7-2-4-8(5-3-7)22-12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyMJXSYDOHSGWOQE-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.40
Rot. Bonds3

About 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine

3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 7659052) has the molecular formula C12H9F3N6O and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID7659052
Molecular FormulaC12H9F3N6O
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCn1nnc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C12H9F3N6O/c1-21-11-9(19-20-21)10(16-6-17-11)18-7-2-4-8(5-3-7)22-12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyMJXSYDOHSGWOQE-UHFFFAOYSA-N
XLogP2.40
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 142705520
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
4-N-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19144115
4-N,4-N-dimethyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19137031
4-N-(2-methoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19148195
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 66342350
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 15955022
4-N-(2-ethoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19153756
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22527749

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine (CID 7659052) is 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine is Cn1nnc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.
What is the InChIKey of 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MJXSYDOHSGWOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O/c1-21-11-9(19-20-21)10(16-6-17-11)18-7-2-4-8(5-3-7)22-12(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 310.24 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 7659052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).